(S)-N-(2-(2-(2-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)ethoxy)ethoxy)ethyl)-3-(N-(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl)benzamide

ID: ALA5274337

Max Phase: Preclinical

Molecular Formula: C42H42ClN9O6S2

Molecular Weight: 868.44

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(S(=O)(=O)Nc3ccc(C)c4c(C#N)c[nH]c34)c1)c1nnc(C)n1-2

Standard InChI: InChI=1S/C42H42ClN9O6S2/c1-24-8-13-33(39-36(24)30(22-44)23-47-39)51-60(55,56)32-7-5-6-29(20-32)41(54)46-15-17-58-19-18-57-16-14-45-35(53)21-34-40-50-49-27(4)52(40)42-37(25(2)26(3)59-42)38(48-34)28-9-11-31(43)12-10-28/h5-13,20,23,34,47,51H,14-19,21H2,1-4H3,(H,45,53)(H,46,54)/t34-/m0/s1

Standard InChI Key: AXAFSTIEKGDKLM-UMSFTDKQSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BRD4 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 (105 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SUD4 (402 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 868.44	Molecular Weight (Monoisotopic): 867.2388	AlogP: 6.23	#Rotatable Bonds: 16
Polar Surface Area: 205.48	Molecular Species: NEUTRAL	HBA: 12	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.12	CX Basic pKa: 4.32	CX LogP: 5.21	CX LogD: 4.83
Aromatic Rings: 6	Heavy Atoms: 60	QED Weighted: 0.08	Np Likeness Score: -1.42

References

1. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L.. (2021) Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development., 64 (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487]
2. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y.. (2022) A comprehensive review of BET-targeting PROTACs for cancer therapy., 73 [PMID:36202064] [10.1016/j.bmc.2022.117033]

(S)-N-(2-(2-(2-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)ethoxy)ethoxy)ethyl)-3-(N-(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source